CCCBDB calculation results Page

using model chemistry: HSEh1PBE/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at HSEh1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-319.172272
Energy at 298.15K	-319.180918
HF Energy	-319.172272
Nuclear repulsion energy	235.815683

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3124	0.63
2	A	3537	3124	0.94
3	A	3500	3091	0.37
4	A	3460	3055	0.54
5	A	3391	2995	1.27
6	A	3362	2969	1.35
7	A	3341	2951	4.00
8	A	1706	1507	42.24
9	A	1703	1504	3.08
10	A	1696	1497	4.52
11	A	1667	1472	0.15
12	A	1633	1442	2.16
13	A	1589	1404	1.56
14	A	1519	1341	0.78
15	A	1491	1316	30.16
16	A	1406	1242	0.77
17	A	1358	1199	11.74
18	A	1266	1118	16.47
19	A	1213	1071	11.76
20	A	1185	1047	16.74
21	A	1097	968	104.35
22	A	1078	952	47.48
23	A	987	872	10.06
24	A	941	831	6.81
25	A	847	748	6.12
26	A	617	545	1.20
27	A	465	411	1.31
28	A	373	330	2.26
29	A	285	252	0.21
30	A	221	196	0.55
31	A	173	153	0.02
32	A	91	80	0.21
33	A	37	33	0.03

Unscaled Zero Point Vibrational Energy (zpe) 25386.4 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 22418.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/STO-3G

A	B	C
0.23937	0.06629	0.05678

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.245	-0.926	0.200
C2	-1.813	0.460	-0.322
C3	-0.423	0.896	0.212
O4	0.572	-0.061	-0.311
N5	1.841	0.251	0.337
O6	2.675	-0.565	-0.143
H7	-3.236	-1.192	-0.191
H8	-2.296	-0.932	1.297
H9	-1.529	-1.697	-0.116
H10	-1.786	0.458	-1.423
H11	-2.548	1.223	-0.017
H12	-0.178	1.923	-0.134
H13	-0.408	0.891	1.323

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5431	2.5764	2.9900	4.2546	4.9451	1.0983	1.0986	1.0984	2.1820	2.1817	3.5360	2.8173
C2	1.5431		1.5507	2.4408	3.7189	4.6073	2.1849	2.1889	2.1858	1.1020	1.1025	2.2020	2.2053
C3	2.5764	1.5507		1.4768	2.3581	3.4446	3.5262	2.8325	2.8380	2.1732	2.1615	1.1113	1.1108
O4	2.9900	2.4408	1.4768		1.4596	2.1699	3.9737	3.4009	2.6693	2.6580	3.3864	2.1287	2.1297
N5	4.2546	3.7189	2.3581	1.4596		1.2622	5.3049	4.4089	3.9193	4.0372	4.5094	2.6631	2.5375
O6	4.9451	4.6073	3.4446	2.1699	1.2622		5.9446	5.1885	4.3539	4.7531	5.5224	3.7858	3.7113
H7	1.0983	2.1849	3.5262	3.9737	5.3049	5.9446		1.7797	1.7817	2.5187	2.5180	4.3661	3.8250
H8	1.0986	2.1889	2.8325	3.4009	4.4089	5.1885	1.7797		1.7810	3.0971	2.5366	3.8319	2.6242
H9	1.0984	2.1858	2.8380	2.6693	3.9193	4.3539	1.7817	1.7810		2.5338	3.0949	3.8643	3.1661
H10	2.1820	1.1020	2.1732	2.6580	4.0372	4.7531	2.5187	3.0971	2.5338		1.7731	2.5290	3.1029
H11	2.1817	1.1025	2.1615	3.3864	4.5094	5.5224	2.5180	2.5366	3.0949	1.7731		2.4741	2.5466
H12	3.5360	2.2020	1.1113	2.1287	2.6631	3.7858	4.3661	3.8319	3.8643	2.5290	2.4741		1.8001
H13	2.8173	2.2053	1.1108	2.1297	2.5375	3.7113	3.8250	2.6242	3.1661	3.1029	2.5466	1.8001

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.765	C1	C2	H10	110.047
C1	C2	H11	109.997	C2	C1	H7	110.491
C2	C1	H8	110.786	C2	C1	H9	110.553
C2	C3	O4	107.425	C2	C3	H12	110.536
C2	C3	H13	110.829	C3	C2	H10	108.842
C3	C2	H11	107.917	C3	O4	N5	106.843
O4	C3	H12	109.864	O4	C3	H13	109.977
O4	N5	O6	105.500	H7	C1	H8	108.211
H7	C1	H9	108.400	H8	C1	H9	108.315
H10	C2	H11	107.089	H12	C3	H13	108.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.143
3	C	-0.057
4	O	-0.115
5	N	0.041
6	O	-0.085
7	H	0.082
8	H	0.080
9	H	0.082
10	H	0.083
11	H	0.082
12	H	0.088
13	H	0.096

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.819	-0.688	0.411	1.988
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.970	0.394	-0.251
y	0.394	-32.039	-0.762
z	-0.251	-0.762	-33.782

Traceless
	x	y	z
x	-2.059	0.394	-0.251
y	0.394	2.337	-0.762
z	-0.251	-0.762	-0.278

Polar
3z²-r²	-0.556
x²-y²	-2.931
xy	0.394
xz	-0.251
yz	-0.762

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.530	-1.157	0.051
y	-1.157	3.496	-0.001
z	0.051	-0.001	2.870

<r²> (average value of r²) Å²

<r²>	197.545
(<r²>)^1/2	14.055

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7ONO (Propyl nitrite)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)